- InChI
- InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
- InChI Key
- MGKPCLNUSDGXGT-UHFFFAOYSA-N
- Formula
- C8H6O2
- SMILES
- O=C1COc2ccccc21
- Molecular Weight1
- 134.13
- Other Names
-
- .beta.-coumaranone
- 2H-3-Benzofuranone
- 3-coumaranone
- Coumaran-3-one
- Coumaranone
- benzo[b]furan-3(2H)-one
- benzofuran-3(2H)-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -171.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.262 | Crippen Calculated Property | |
| McVol | 96.400 | ml/mol | McGowan Calculated Property |
| Pc | 4559.21 | kPa | Joback Calculated Property |
| Ip | [2008.00; 2008.00] |
|
|
| Ip | 2008.00 | NIST | |
| Ip | 2008.00 | NIST | |
| Tboil | 515.98 | K | Relay (1.0) Calculated Property |
| Tc | 789.78 | K | Relay (1.0) Calculated Property |
| Tfus | 375.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.362 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 85.80 | kJ/mol | 298.15 | Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [118.51; 302.22] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.64200e+01 | |||
| Coefficient B | 6.31500e-01 | |||
| Coefficient C | -3.93260e-04 | |||
| Coefficient D | 9.04000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 118.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 151.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 181.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 229.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 248.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 265.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 291.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 302.22 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3(2H)-Benzofuranone.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study
- Joback Method
- McGowan Method
- NIST Webbook
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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